ChemSpider 2D Image | utibapril | C22H31N3O5S

utibapril

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID7979538
  • defined stereocentres - 3 of 3 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S)-3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid [ACD/IUPAC Name]
(2S)-5-(1,1-Dimethylethyl)-3-((2S)-2-(((1S)-1-((ethyloxy)carbonyl)-3-phenylpropyl)amino)propanoyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic Acid
(2S)-5-tert-Butyl-3-((2S)-2-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)propanoyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic Acid
(2S)-5-tert-Butyl-3-(N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic Acid
(2S)-5-tert-Butyl-3-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid
1,3,4-Thiadiazole-2-carboxylic acid, 5-(1,1-dimethylethyl)-3-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
109683-61-6 [RN]
87I5H747BC
Acide (2S)-3-{N-[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]-L-alanyl}-5-(2-méthyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6563 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.2±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 121.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 360.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  609.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  322.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
        Subcooled liquid VP: 4.26E-011 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.1308
           log Kow used: 4.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  767.73 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Esters-acid
           Hydrazines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.69E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.367E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.75  (KowWin est)
      Log Kaw used:  -12.959  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.709
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9330
       Biowin2 (Non-Linear Model)     :   0.9573
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6398  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0021
       Biowin6 (MITI Non-Linear Model):   0.0035
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0189
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5.68E-009 Pa (4.26E-011 mm Hg)
      Log Koa (Koawin est  ): 17.709
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  528 
           Octanol/air (Koa) model:  1.26E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.5115 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.913 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.29E+004
          Log Koc:  4.111 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
      Kb Half-Life at pH 8:      12.575  years  
      Kb Half-Life at pH 7:     125.745  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.615E+011  hours   (1.923E+010 days)
        Half-Life from Model Lake : 5.034E+012  hours   (2.098E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              68.23  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    67.62  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.000952        1.83         1000       
       Water     9.28            900          1000       
       Soil      78.5            1.8e+003     1000       
       Sediment  12.2            8.1e+003     0          
         Persistence Time: 2.07e+003 hr
    
    
    
    
                        

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